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	hartrees
Energy at 0K	-555.677118
Energy at 298.15K	-555.687958
HF Energy	-554.825566
Nuclear repulsion energy	244.635860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3175	3175
2	A'	3159	3159
3	A'	3149	3149
4	A'	3077	3077
5	A'	3069	3069
6	A'	2746	2746
7	A'	1545	1545
8	A'	1535	1535
9	A'	1520	1520
10	A'	1468	1468
11	A'	1440	1440
12	A'	1290	1290
13	A'	1234	1234
14	A'	1084	1084
15	A'	969	969
16	A'	904	904
17	A'	851	851
18	A'	606	606
19	A'	400	400
20	A'	376	376
21	A'	306	306
22	A'	289	289
23	A"	3173	3173
24	A"	3168	3168
25	A"	3144	3144
26	A"	3065	3065
27	A"	1536	1536
28	A"	1516	1516
29	A"	1512	1512
30	A"	1439	1439
31	A"	1276	1276
32	A"	1072	1072
33	A"	988	988
34	A"	960	960
35	A"	407	407
36	A"	310	310
37	A"	282	282
38	A"	247	247
39	A"	193	193

Atom	x (Å)	y (Å)	z (Å)
C1	0.344	-0.006	0.000
S2	-1.504	0.088	0.000
C3	0.835	1.446	0.000
C4	0.835	-0.730	1.257
C5	0.835	-0.730	-1.257
H6	-1.707	-1.235	0.000
H7	1.928	1.459	0.000
H8	0.486	1.980	-0.887
H9	0.486	1.980	0.887
H10	1.929	-0.748	1.269
H11	1.929	-0.748	-1.269
H12	0.485	-0.226	2.160
H13	0.480	-1.763	1.282
H14	0.485	-0.226	-2.160
H15	0.480	-1.763	-1.282

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8499	1.5331	1.5317	1.5317	2.3908	2.1580	2.1796	2.1796	2.1620	2.1620	2.1753	2.1788	2.1753	2.1788
S2	1.8499		2.7044	2.7783	2.7783	1.3384	3.6955	2.8857	2.8857	3.7543	3.7543	2.9524	3.0005	2.9524	3.0005
C3	1.5331	2.7044		2.5133	2.5133	3.6945	1.0932	1.0920	1.0920	2.7610	2.7610	2.7537	3.4738	2.7537	3.4738
C4	1.5317	2.7783	2.5133		2.5150	2.8806	2.7511	3.4730	2.7569	1.0946	2.7534	1.0910	1.0927	3.4717	2.7641
C5	1.5317	2.7783	2.5133	2.5150		2.8806	2.7511	2.7569	3.4730	2.7534	1.0946	3.4717	2.7641	1.0910	1.0927
H6	2.3908	1.3384	3.6945	2.8806	2.8806		4.5246	3.9916	3.9916	3.8821	3.8821	3.2382	2.5892	3.2382	2.5892
H7	2.1580	3.6955	1.0932	2.7511	2.7511	4.5246		1.7705	1.7705	2.5461	2.5461	3.0963	3.7580	3.0963	3.7580
H8	2.1796	2.8857	1.0920	3.4730	2.7569	3.9916	1.7705		1.7740	3.7643	3.1093	3.7613	4.3255	2.5465	3.7634
H9	2.1796	2.8857	1.0920	2.7569	3.4730	3.9916	1.7705	1.7740		3.1093	3.7643	2.5465	3.7634	3.7613	4.3255
H10	2.1620	3.7543	2.7610	1.0946	2.7534	3.8821	2.5461	3.7643	3.1093		2.5381	1.7754	1.7695	3.7569	3.1042
H11	2.1620	3.7543	2.7610	2.7534	1.0946	3.8821	2.5461	3.1093	3.7643	2.5381		3.7569	3.1042	1.7754	1.7695
H12	2.1753	2.9524	2.7537	1.0910	3.4717	3.2382	3.0963	3.7613	2.5465	1.7754	3.7569		1.7701	4.3192	3.7688
H13	2.1788	3.0005	3.4738	1.0927	2.7641	2.5892	3.7580	4.3255	3.7634	1.7695	3.1042	1.7701		3.7688	2.5631
H14	2.1753	2.9524	2.7537	3.4717	1.0910	3.2382	3.0963	2.5465	3.7613	3.7569	1.7754	4.3192	3.7688		1.7701
H15	2.1788	3.0005	3.4738	2.7641	1.0927	2.5892	3.7580	3.7634	4.3255	3.1042	1.7695	3.7688	2.5631	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.824	C1	C3	H7	109.365
C1	C3	H8	111.144	C1	C3	H9	111.144
C1	C4	H10	109.694	C1	C4	H12	110.965
C1	C4	H13	111.139	C1	C5	H11	109.694
C1	C5	H14	110.965	C1	C5	H15	111.139
S2	C1	C3	105.761	S2	C1	C4	110.132
S2	C1	C5	110.132	C3	C1	C4	110.178
C3	C1	C5	110.178	C4	C1	C5	110.366
H7	C3	H8	108.234	H7	C3	H9	108.234
H8	C3	H9	108.628	H10	C4	H12	108.649
H10	C4	H13	107.993	H11	C5	H14	108.649
H11	C5	H15	107.993	H12	C4	H13	108.312
H14	C5	H15	108.312

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)

using model chemistry: QCISD(T)=FULL/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C(CH3)3SH (2-Propanethiol, 2-methyl-)

using model chemistry: QCISD(T)=FULL/6-31+G**

States and conformations

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)